Mrv1652301312018062D
21 20 0 0 0 0 999 V2000
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.3802 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -4.5079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11.6822 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5072 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
M CHG 2 15 -1 18 1
M END
> <DATABASE_ID>
LMDB01103
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3
> <INCHI_KEY>
MPSPNFAQQQMFLK-UHFFFAOYSA-N
> <FORMULA>
C16H31NO4
> <MOLECULAR_WEIGHT>
301.4216
> <EXACT_MASS>
301.225308485
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
35.22447157442417
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-1.03
> <JCHEM_LOGP>
-1.07843280080508
> <ALOGPS_LOGS>
-6.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658
> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
104.8697
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(nonanoyloxy)-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01103
> <GENERIC_NAME>
Nonanoylcarnitine
$$$$